3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane

C11H18F3NS — CID 80500681

IUPAC3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane
SMILESCCC1CSC2(CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C11H18F3NS/c1-2-9-7-16-10(15-9)5-3-4-8(6-10)11(12,13)14/h8-9,15H,2-7H2,1H3
InChIKeyPULPGCOIZRVNFA-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.55
Rot. Bonds1

About 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane

3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane (PubChem CID 80500681) has the molecular formula C11H18F3NS and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane
PubChem CID80500681
Molecular FormulaC11H18F3NS
Molecular Weight253.33 g/mol
Exact Mass253.11
IUPAC Name3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane
SMILESCCC1CSC2(CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C11H18F3NS/c1-2-9-7-16-10(15-9)5-3-4-8(6-10)11(12,13)14/h8-9,15H,2-7H2,1H3
InChIKeyPULPGCOIZRVNFA-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane?
The IUPAC name of 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane (CID 80500681) is 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane.
What is the SMILES notation for 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane?
The canonical SMILES for 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane is CCC1CSC2(CCCC(C(F)(F)F)C2)N1.
What is the InChIKey of 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane?
The InChIKey is PULPGCOIZRVNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NS/c1-2-9-7-16-10(15-9)5-3-4-8(6-10)11(12,13)14/h8-9,15H,2-7H2,1H3.
What are the key properties of 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane?
3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane has a molecular weight of 253.33 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(trifluoromethyl)-1-thia-4-azaspiro[4.5]decane is sourced from PubChem (CID 80500681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).